N,N-diethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexene-1-carboxamide

C17H30BNO3 — CID 11255244

IUPACN,N-diethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexene-1-carboxamide
SMILESCCN(CC)C(=O)C1=C(B2OC(C)(C)C(C)(C)O2)CCCC1
InChIInChI=1S/C17H30BNO3/c1-7-19(8-2)15(20)13-11-9-10-12-14(13)18-21-16(3,4)17(5,6)22-18/h7-12H2,1-6H3
InChIKeyCKJCNJYCXAEPJF-UHFFFAOYSA-N
MW307.24 g/mol
LogP3.36
Rot. Bonds4

About N,N-diethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexene-1-carboxamide

N,N-diethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexene-1-carboxamide (PubChem CID 11255244) has the molecular formula C17H30BNO3 and a molecular weight of 307.24 g/mol. Its IUPAC name is N,N-diethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexene-1-carboxamide.

Molecular Properties

Compound NameN,N-diethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexene-1-carboxamide
PubChem CID11255244
Molecular FormulaC17H30BNO3
Molecular Weight307.24 g/mol
Exact Mass307.23
IUPAC NameN,N-diethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexene-1-carboxamide
SMILESCCN(CC)C(=O)C1=C(B2OC(C)(C)C(C)(C)O2)CCCC1
InChIInChI=1S/C17H30BNO3/c1-7-19(8-2)15(20)13-11-9-10-12-14(13)18-21-16(3,4)17(5,6)22-18/h7-12H2,1-6H3
InChIKeyCKJCNJYCXAEPJF-UHFFFAOYSA-N
XLogP3.36
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.24
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze N,N-diethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexene-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexene-1-carboxamide?
The IUPAC name of N,N-diethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexene-1-carboxamide (CID 11255244) is N,N-diethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexene-1-carboxamide.
What is the SMILES notation for N,N-diethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexene-1-carboxamide?
The canonical SMILES for N,N-diethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexene-1-carboxamide is CCN(CC)C(=O)C1=C(B2OC(C)(C)C(C)(C)O2)CCCC1.
What is the InChIKey of N,N-diethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexene-1-carboxamide?
The InChIKey is CKJCNJYCXAEPJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30BNO3/c1-7-19(8-2)15(20)13-11-9-10-12-14(13)18-21-16(3,4)17(5,6)22-18/h7-12H2,1-6H3.
What are the key properties of N,N-diethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexene-1-carboxamide?
N,N-diethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexene-1-carboxamide has a molecular weight of 307.24 g/mol, XLogP of 3.36, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexene-1-carboxamide is sourced from PubChem (CID 11255244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).